Cas no 203259-29-4 (1,2,3-Propanetricarboxylic acid, 1,1'-[(1S,2R)-1-[(2S,4R,10R,11R,12S)-12-amino-4,10,11-trihydroxy-2-methyltridecyl]-2-[(1R)-1-methylpentyl]-1,2-ethanediyl] ester, (2S,2'S)-)

1,2,3-Propanetricarboxylic acid, 1,1'-[(1S,2R)-1-[(2S,4R,10R,11R,12S)-12-amino-4,10,11-trihydroxy-2-methyltridecyl]-2-[(1R)-1-methylpentyl]-1,2-ethanediyl] ester, (2S,2'S)- structure
203259-29-4 structure
Product Name:1,2,3-Propanetricarboxylic acid, 1,1'-[(1S,2R)-1-[(2S,4R,10R,11R,12S)-12-amino-4,10,11-trihydroxy-2-methyltridecyl]-2-[(1R)-1-methylpentyl]-1,2-ethanediyl] ester, (2S,2'S)-
CAS No:203259-29-4
MF:C34H59NO15
MW:721.829972505569
CID:285107
PubChem ID:85270794
Update Time:2024-03-01

1,2,3-Propanetricarboxylic acid, 1,1'-[(1S,2R)-1-[(2S,4R,10R,11R,12S)-12-amino-4,10,11-trihydroxy-2-methyltridecyl]-2-[(1R)-1-methylpentyl]-1,2-ethanediyl] ester, (2S,2'S)- Chemical and Physical Properties

Names and Identifiers

    • IsofumonisinB1
    • 1,2,3-Propanetricarboxylicacid,(1S,2R)-1,1'-[1-[(2S,4R,10R,11R,12S)-12-amino-4,10,11-trihydroxy-2-methyltridecyl]-2-[(1R)-1-m
    • 1,2,3-Propanetricarboxylicacid,(1S,2R)-1,1'-[1-[(2S,4R,10R,11R,12S)-12-amino-4,10,11-trihydroxy-2-methyltridecyl]-2-[(1R)-1-methylpentyl]-1,2-ethanediyl]ester, (2S,2'S)- (9CI)
    • 1,2,3-Propanetricarboxylic acid, 1,1'-[(1S,2R)-1-[(2S,4R,10R,11R,12S)-12-amino-4,10,11-trihydroxy-2-methyltridecyl]-2-[(1R)-1-methylpentyl]-1,2-ethanediyl] ester, (2S,2'S)-
    • Isofumonisin B1
    • Inchi： 1S/C34H59NO15/c1-5-6-10-20(3)32(50-30(43)18-23(34(47)48)16-28(40)41)26(49-29(42)17-22(33(45)46)15-27(38)39)14-19(2)13-24(36)11-8-7-9-12-25(37)31(44)21(4)35/h19-26,31-32,36-37,44H,5-18,35H2,1-4H3,(H,38,39)(H,40,41)(H,45,46)(H,47,48)
    • InChI Key： IYHQYIAATKLXJR-UHFFFAOYSA-N
    • SMILES： O(C(CC(C(=O)O)CC(=O)O)=O)C(CC(C)CC(CCCCCC(C(C(C)N)O)O)O)C(C(C)CCCC)OC(CC(C(=O)O)CC(=O)O)=O

Computed Properties

  • Exact Mass: 721.38847018g/mol
  • Monoisotopic Mass: 721.38847018g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 8
  • Hydrogen Bond Acceptor Count: 16
  • Heavy Atom Count: 50
  • Rotatable Bond Count: 31
  • Complexity: 1070
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 10
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -0.3
  • Topological Polar Surface Area: 289?2

1,2,3-Propanetricarboxylic acid, 1,1'-[(1S,2R)-1-[(2S,4R,10R,11R,12S)-12-amino-4,10,11-trihydroxy-2-methyltridecyl]-2-[(1R)-1-methylpentyl]-1,2-ethanediyl] ester, (2S,2'S)- Related Literature

Related Categories

203259-29-4 (1,2,3-Propanetricarboxylic acid, 1,1'-[(1S,2R)-1-[(2S,4R,10R,11R,12S)-12-amino-4,10,11-trihydroxy-2-methyltridecyl]-2-[(1R)-1-methylpentyl]-1,2-ethanediyl] ester, (2S,2'S)-) Related Products

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